LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# biaxial NPT deformation of WCA fluid

units		lj
atom_style	atomic


pair_style	lj/cut 1.122562
read_data       data.wca
  orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
pair_coeff	1 1 1.0 1.0
pair_modify     shift yes

neighbor	0.5 bin
neigh_modify	delay 0

change_box      all triclinic
  triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)

# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix		1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix		1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5  erate 0.5 0.5 ext xyz

fix             2 all momentum 100 linear 1 1 1

#dump		1 all atom 25 dump.lammpstrj

#dump		2 all cfg/uef 25 dump.*.cfg mass type xs ys zs

thermo_style    custom step c_1_press[1] c_1_press[2] c_1_press[3]

thermo		50
run		10000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.62256
  ghost atom cutoff = 1.62256
  binsize = 0.811281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/newton/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3] 
       0    6.3937851    7.0436438    6.4461087 
      50    7.9021894    7.3034499    14.734246 
     100    8.3198606    8.3842654     13.16397 
     150    5.7076656    5.5982431    9.7076087 
     200    3.8796305    4.0770762    7.9770769 
     250    4.2919032     4.238322    7.7197548 
     300    4.5471904    4.2439152    8.6784073 
     350    5.4499339    5.6138035    11.342244 
     400    6.0971324    5.7822211    12.109875 
     450    5.3647873    5.5491216     10.23872 
     500    4.7330582    4.9093422    9.5012486 
     550    4.7299281    4.8129828    8.9138674 
     600    5.0292698    5.1135021    10.070768 
     650    5.1900397    5.5845625    11.350623 
     700    5.1727128    5.2582562    10.567787 
     750    4.9027287     5.191078     10.36931 
     800     4.388688    4.9604327    10.059407 
     850    4.5645375    5.0369956     9.053454 
     900    4.5706968    4.6288162    9.4845589 
     950    4.7846558    4.9221509    9.3307157 
    1000    5.2833916    5.0190189    9.8590443 
    1050    5.1489424    5.2489801    10.687018 
    1100    5.7646249    5.6021408    11.944487 
    1150    4.9866349    5.6939763    10.344098 
    1200    4.5834696    4.5773711    9.4777656 
    1250    4.7782628    4.9003931    9.2354794 
    1300    4.2398086    4.6156458    8.7235594 
    1350    5.0516664     5.106151     8.925344 
    1400    5.7599281     5.693153    11.161569 
    1450      5.74929    5.8792255    11.905985 
    1500    5.4770201    5.8663899    11.634664 
    1550    5.0842872    5.0979505    10.526591 
    1600    4.8431505    4.2339226    8.7429902 
    1650     4.733907    4.1990477    9.0573593 
    1700    5.2670297    4.8937733    9.5161206 
    1750    5.0933882    5.0840957    10.003455 
    1800    5.0762036    5.3282866    10.370587 
    1850    5.5253602    5.8193463    11.162205 
    1900    4.9830867    5.1984155    9.9505494 
    1950    5.0833879    5.0020521    9.4919371 
    2000    5.1066344    5.1579719    9.8668875 
    2050    5.3988406    5.5046098    10.419135 
    2100    5.2433191    5.1605828    10.335759 
    2150    4.9353676    4.3373911    9.6748317 
    2200    4.5278686    4.7876115    10.186293 
    2250    5.3058781    5.1020131    10.807037 
    2300    5.3049465    5.4198068    9.4589098 
    2350    4.9691623    4.6449463    9.6883654 
    2400    5.0591959    4.6871509    10.501085 
    2450    5.6485626    5.7934938     10.40336 
    2500    4.8529542    4.8645589    9.7522638 
    2550    4.6185478    4.6833643    9.9536174 
    2600    5.3007332    5.5198106    9.9052474 
    2650    5.0990987    5.1565356     10.46545 
    2700    4.7312547    4.9440008    9.8533728 
    2750    5.1788563    5.2765759    10.151495 
    2800    4.9110276    4.7663836    9.1840513 
    2850    5.2237628    5.1726783    11.249313 
    2900    5.2809505    5.5441058    10.201093 
    2950    5.3076988    5.6051526    10.514995 
    3000    5.1184905    5.5419286    10.601518 
    3050    4.6911631    5.3808828    10.457661 
    3100    4.8607911    4.9603546    9.4301575 
    3150    4.5154241    4.2391572     8.793511 
    3200    4.9225855    4.8553117    10.097738 
    3250    5.2806657    5.0883118    10.019105 
    3300    5.6211399    5.4189754    10.031345 
    3350    5.3272587    5.3012125    10.511112 
    3400    5.1537795    5.2751757    10.586364 
    3450    4.9755489    4.7379757    9.5319067 
    3500     4.639772    4.2724622    8.6134078 
    3550     4.429646    4.4744424    9.6934076 
    3600    4.7884194    5.0029165    10.298349 
    3650     5.187187    5.3525308    10.776252 
    3700    5.4484919     5.252409    10.249911 
    3750    5.4023844    5.4702812    10.510152 
    3800    5.5390275    5.5558904    11.637892 
    3850    5.0607613    4.7094507    10.655553 
    3900    4.7039017    4.6735214    9.2616315 
    3950    4.4841881     4.177444    8.2781294 
    4000    4.4476096     4.644048    9.2288327 
    4050    5.3377013    5.4161214    10.327745 
    4100    5.5088439     5.472021    10.160241 
    4150    5.2563495    5.7227923    10.944344 
    4200    5.7697457    5.9285173     11.01361 
    4250    5.5588517    5.6191129     10.10097 
    4300    4.7979693     5.160914    8.9640624 
    4350    4.5787515     4.921702    9.3202685 
    4400    4.7553573    4.6660054    9.1421637 
    4450    5.1209721       5.6522    10.972614 
    4500    5.4707365      5.73796    11.766141 
    4550    5.3811545    5.1951701    10.080047 
    4600    4.6186413    4.6707428    10.171706 
    4650    4.5253667    4.2958906     8.357902 
    4700    4.7727574    5.0615193    9.9593597 
    4750    5.1177598     4.818905    10.331896 
    4800    5.7793785    5.4309352    10.528804 
    4850    5.2737538    5.3926071    10.911118 
    4900    4.9248662    5.1161409    9.9553052 
    4950    4.5438154    4.5542986    9.7231827 
    5000    4.5792931     5.037416    9.4471877 
    5050    5.4657934    4.6463368    10.525459 
    5100    5.1929248    5.3150781    10.600995 
    5150    5.2424553    5.6037815    11.400125 
    5200    5.3554776    5.1462851    10.312698 
    5250    4.5621722    4.6536715    8.9629186 
    5300    4.3302701    4.0032142    8.2178001 
    5350    4.4089902    4.4070826      9.98944 
    5400    5.4923486     5.243049    9.8450519 
    5450    5.9651716    5.7058525    10.868126 
    5500    5.7119235    5.8769703    11.394999 
    5550    5.2139995    5.1454474    11.033523 
    5600    4.7379338     4.942432    9.4940872 
    5650    4.5231066    4.4487457    8.7695323 
    5700     4.708033    4.6389279    9.6186407 
    5750    4.9251705    5.2008226    9.7552276 
    5800    5.1820518    5.1298277    9.9062279 
    5850    5.1682714    5.5417945    10.510452 
    5900    5.3240541     5.447607    10.196406 
    5950    5.0230117    5.2275764    10.023658 
    6000    4.7808616    4.9572765    9.3874738 
    6050    5.3665339    5.0259733     10.08598 
    6100    4.3792707     4.498684    9.2981408 
    6150    5.5644405    5.0701965    9.6641099 
    6200    5.5089344    5.2024156    10.681185 
    6250    5.2016449    5.1923702     10.58283 
    6300    5.0820055    4.9044561    9.2080884 
    6350    5.2807998    5.3178136    10.960667 
    6400    5.2356859    5.3937694    10.444279 
    6450    4.9141004    5.0424402    9.8583318 
    6500     4.730159    4.3778519    8.3347658 
    6550    4.4680692    4.1557934    8.2081388 
    6600    5.1035106    5.5797859    10.011564 
    6650    6.0395438    5.9206816    11.127476 
    6700    5.8615491    6.3110504    11.394217 
    6750    5.6633011    5.4526334    11.052886 
    6800    5.0080995     5.057409    10.062444 
    6850    4.7698449    4.6981695    9.4610313 
    6900    4.7354667      4.37141    9.9744222 
    6950    4.7911975    5.0203879    9.7662892 
    7000    5.2428984    5.5119167    10.442666 
    7050     4.682975    4.9969905    9.7644109 
    7100      5.01603    5.0199261     10.21075 
    7150    5.1231276    4.9029064    9.6731597 
    7200    5.0505154    4.7700974     9.368416 
    7250    4.5832902     4.862384    9.3573655 
    7300    4.9754198    4.8922117    10.281497 
    7350    5.3775547    5.0882575    9.6564673 
    7400    4.7805076    5.1817965    10.671837 
    7450    4.9477584    4.8112232    10.521294 
    7500    5.0159196    4.5830513    10.315726 
    7550    4.5457712    4.3742672    8.2750411 
    7600    4.5562458    4.7579489    9.4828599 
    7650    5.0911757    5.4088122    10.241168 
    7700    5.8998331     5.158098    10.533196 
    7750    5.2573341    5.6316362    11.582955 
    7800    5.5208399    5.5724767    10.552019 
    7850    4.2579682    4.4297565    9.0720476 
    7900    4.4805314    4.2668697    8.5308736 
    7950    5.0361726    4.7345663     9.053936 
    8000    4.9653741    5.0377825    9.7367426 
    8050    5.6899681    5.2423091    10.791377 
    8100    5.7463021    5.7578506    10.412899 
    8150    5.2759991    5.4104042    10.070985 
    8200     5.458295    5.8367826    11.164512 
    8250    5.0428079    5.1837655    9.9204724 
    8300    4.6809536    4.5537928    9.4697904 
    8350    4.8813528    4.8364418    10.099128 
    8400    4.7682666    5.2049648    9.5798138 
    8450    5.0663986    4.5988946    9.4560847 
    8500    4.9165971     4.860584    9.5549796 
    8550    5.3481259    5.3835901    10.844579 
    8600    5.5975372    5.5878997    10.943816 
    8650    4.3283508    4.7046268    8.8049918 
    8700     5.089621    4.7172523    9.9647935 
    8750    5.1012591    4.5471991    9.9327107 
    8800     5.268596    5.2408733    10.867265 
    8850    5.4760815    4.9428094    10.748623 
    8900    4.6100656     5.146025    10.553286 
    8950    4.4411237    5.0226732    9.6226103 
    9000    4.3935196     4.591527     8.462486 
    9050    4.5657639    4.7316578    10.336313 
    9100    4.8547926    4.7683761    10.473456 
    9150    5.2718858    5.1274542    9.4487204 
    9200    5.6536596    5.0085121    10.538513 
    9250    4.8978022    5.5399287    11.227994 
    9300    5.1949276    5.2477679    9.4501652 
    9350     4.614631    4.5123768    8.9589058 
    9400    4.9004056    5.2279931    9.6976631 
    9450    5.2069446    5.0233778    9.9944637 
    9500    5.9550777    5.5494597     11.15982 
    9550    5.0613169    5.0592065    9.7027551 
    9600    5.1136537     4.826222    10.615866 
    9650    4.7063369    5.1309647    9.3445464 
    9700      5.03856    4.8819472    9.6814972 
    9750    4.5600617    4.8391307    10.209608 
    9800    4.9439503    4.9625294    10.613186 
    9850    5.4817844    5.1051439    10.055569 
    9900    5.0079108    4.8100264    9.0562123 
    9950    4.8676477    4.6891998    9.3252737 
   10000    4.9643649    5.9339432    10.816137 
Loop time of 1.53648 on 4 procs for 10000 steps with 500 atoms

Performance: 2811615.788 tau/day, 6508.370 timesteps/s
94.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.13145    | 0.13475    | 0.13936    |   0.9 |  8.77
Neigh   | 0.56509    | 0.57539    | 0.58617    |   1.2 | 37.45
Comm    | 0.34317    | 0.35857    | 0.37377    |   2.4 | 23.34
Output  | 0.0018919  | 0.0046901  | 0.012948   |   7.0 |  0.31
Modify  | 0.38306    | 0.39165    | 0.39657    |   0.8 | 25.49
Other   |            | 0.07143    |            |       |  4.65

Nlocal:    125 ave 128 max 122 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:    457.5 ave 468 max 453 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Neighs:    850.75 ave 868 max 824 min
Histogram: 1 0 0 0 0 1 0 0 0 2

Total # of neighbors = 3403
Ave neighs/atom = 6.806
Neighbor list builds = 4589
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:01
